VASP plugins for VMD

Isosurfaces of charge density

VMD imports charge density in the form of volumetric grid data. The grid data is displayed within unit cell volume. The charge density in CHGCAR and PARCHG is divided by unit cell volume. In contrast, data in ELFCAR and LOCPOT keeps original values. VASP plugins recognize ELFCAR and LOCPOT with file name. If you change these file names, accidently data will be divided by unit cell volume. Pay attention to notification in VMD console. However, still VMD is lacking in 2D contour plot function. Recently, I have informed that the PARCHG files are lack of the PAW-augmentation parts, thus one has a problem when spin-polarized partial densities are concerned. Please, try the VASP_PARCHG plugin for the deeds.



Charge density of bulk Cu crystal Partial charge density of chemisorbed formaldehyde on Cu(110) Electron localization function (ELF) of methanol molecule



Electron localization function (ELF) of water molecule Electron localization function (ELF) of formaldehyde molecule Partial charge density of formaldehyde molecule

Select VASP file: File>New Molecule
  1. Select corresponding file type (CHGCAR)
  2. Browse and select VASP file
  3. Select volume metric data set spin up+down or spin up-down
  4. Press "Load" button

Console: Console window
  1. Pay attention to console notification!

Create isosurface: Graphics>Representations
  1. Select Isosurface for drawing method
  2. Adjust isovalue
  3. Change representation methos: points/wires/solid surface
  4. Set display (Default: Box+Isosurface)

File render: File>Render
  1. Select render method, POV-Ray is recommanded (Default: snapshot)
  2. Set output file name (Default: plot.***)
  3. Press "Start Rendering" button

  1. Atomic configurations
  2. Movie of molecular dynamics calculations
  3. Isosurfaces of charge density
  4. Customize VMD startup configuration
  5. Periodic charge densities
  6. Create movie embedded pdf file
  7. Save coordinates in POSCAR format
  8. Back to VASP plugins page